2-tert-butyl-3-(2-ethoxy-2-oxoethylidene)pyrrolidine-1-carboxylic acid

C13H21NO4 — CID 67206821

IUPAC2-tert-butyl-3-(2-ethoxy-2-oxoethylidene)pyrrolidine-1-carboxylic acid
SMILESCCOC(=O)C=C1CCN(C(=O)O)C1C(C)(C)C
InChIInChI=1S/C13H21NO4/c1-5-18-10(15)8-9-6-7-14(12(16)17)11(9)13(2,3)4/h8,11H,5-7H2,1-4H3,(H,16,17)
InChIKeyNEDPZNBKTRICLM-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.27
Rot. Bonds2

About 2-tert-butyl-3-(2-ethoxy-2-oxoethylidene)pyrrolidine-1-carboxylic acid

2-tert-butyl-3-(2-ethoxy-2-oxoethylidene)pyrrolidine-1-carboxylic acid (PubChem CID 67206821) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-tert-butyl-3-(2-ethoxy-2-oxoethylidene)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-(2-ethoxy-2-oxoethylidene)pyrrolidine-1-carboxylic acid
PubChem CID67206821
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name2-tert-butyl-3-(2-ethoxy-2-oxoethylidene)pyrrolidine-1-carboxylic acid
SMILESCCOC(=O)C=C1CCN(C(=O)O)C1C(C)(C)C
InChIInChI=1S/C13H21NO4/c1-5-18-10(15)8-9-6-7-14(12(16)17)11(9)13(2,3)4/h8,11H,5-7H2,1-4H3,(H,16,17)
InChIKeyNEDPZNBKTRICLM-UHFFFAOYSA-N
XLogP2.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-(2-ethoxy-2-oxoethylidene)pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-(2-ethoxy-2-oxoethylidene)pyrrolidine-1-carboxylic acid (CID 67206821) is 2-tert-butyl-3-(2-ethoxy-2-oxoethylidene)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-(2-ethoxy-2-oxoethylidene)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-(2-ethoxy-2-oxoethylidene)pyrrolidine-1-carboxylic acid is CCOC(=O)C=C1CCN(C(=O)O)C1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3-(2-ethoxy-2-oxoethylidene)pyrrolidine-1-carboxylic acid?
The InChIKey is NEDPZNBKTRICLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-5-18-10(15)8-9-6-7-14(12(16)17)11(9)13(2,3)4/h8,11H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 2-tert-butyl-3-(2-ethoxy-2-oxoethylidene)pyrrolidine-1-carboxylic acid?
2-tert-butyl-3-(2-ethoxy-2-oxoethylidene)pyrrolidine-1-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-(2-ethoxy-2-oxoethylidene)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67206821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).